molecular-generation

There are 2 repositories under molecular-generation topic.

• zjunlp / MolGen

  [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback

  language-modelmolecular-generationpre-trained-language-modelspre-trained-modelmolgenmoleculemolecular-optimizationselfiestargeted-molecular-generationpre-traininggenerationmultitaskhuggingfacepytorchiclr2024
  Language:Python 176

• UnixJunkie / FASMIFRA

  Molecular Generation by Fast Assembly of SMILES Fragments

  smilesmolecular-generationmolecular-fragmentsdeepsmilesdistribution-matchingcadd
  Language:OCaml 57

• SteshinSS / lohi_splitter

  Lo-Hi Splitter for Modern Splits of Molecular Datasets

  drugdrug-designdrug-discoverymolecular-generationvirtual-screening
  Language:Jupyter Notebook 53

• martin-sicho / genui

  The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.

  molecular-generationcheminformaticswebapprest-apiqsarchemical-spacevisualizationdata-science
  Language:Python 33

• martin-sicho / genui-gui

  GenUI frontend application. It provides a GUI to the GenUI REST API web services.

  cheminformaticsdata-sciencevisualizationguimolecular-generationqsarwebappreact
  Language:JavaScript 19

• Laboratoire-de-Chemoinformatique / hyfactor

  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".

  molecular-generation
  Language:Python 18

• leonardopicchiami / molecular_synthesis_and_reconstruction

  Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction

  molecular-generationsynthesisreconstructionmachine-learningdeep-learningdeep-generative-modelmoleculesvaevae-pytorchpytorchpythoncolabmolecule-generation
  Language:Jupyter Notebook 13

• wudangt / awesome-molecular-modeling-and-drug-discovery

  A curated list of awesome Molecular Modeling And Drug Discovery 🔥

  molecular-modelingalphafoldalphafold2bioinformaticsdrug-discoveryprotein-engineeringprotein-sequenceprotein-structurestructural-biologymolecular-dockingmolecular-evolutionmolecular-generation
  11

• ai-chem / GEMCODE

  [NeurIPS 2024] Official impl. of "Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability". An automated screening pipeline leveraging hybridization of generative AI and evolutionary optimization for pharmaceutical co-crystal design.

  chemistryevolutionary-optimizationmolecular-generationpipelinecocrystaltabletability
  Language:Jupyter Notebook 7

• AIMedLab / FAME

  Code for the paper "FAME: Fragment-based Conditional Molecular Generation for Phenotypic Drug Discovery", published on SDM 2022.

  conditional-generationmolecular-generationchemical-induced-gene-expressionvariational-autoencodercontrastive-learningphenotypic-drug-discovery
  Language:Python 7

• martin-sicho / genui-docker

  A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical space visualization.

  molecular-generationcheminformaticsdata-sciencevisualizationdockerfiledocker-composewebappqsarchemical-space
  Language:Shell 7

• UnixJunkie / OMG

  mirror of Open Molecule Generator from https://git.code.sf.net/p/openmg/code

  molecular-generationchemical-formulaexhaustive-search
  Language:C 5

• brsynth / molecule-signature-paper

  Code supporting the paper 'Getting Molecules from their Fingerprints: Generative Models vs. Deterministic Enumeration'

  chemistrychemoinformaticsdeterministic-enumerationfingerprintgenerative-modelmolecular-generationsignature
  Language:Python 0